tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopiperidine-1-carboxylate

C26H48N2O7Si — CID 57198885

IUPACtert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C26H48N2O7Si/c1-24(2,3)33-22(31)27-14-12-13-18(21(27)30)20(29)19-15-17(35-36(10,11)26(7,8)9)16-28(19)23(32)34-25(4,5)6/h17-20,29H,12-16H2,1-11H3/t17-,18?,19+,20?/m1/s1
InChIKeyIIBPFTGXONBTSE-SOAISFHBSA-N
MW528.76 g/mol
LogP4.92
Rot. Bonds4

About tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopiperidine-1-carboxylate

tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopiperidine-1-carboxylate (PubChem CID 57198885) has the molecular formula C26H48N2O7Si and a molecular weight of 528.76 g/mol. Its IUPAC name is tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopiperidine-1-carboxylate
PubChem CID57198885
Molecular FormulaC26H48N2O7Si
Molecular Weight528.76 g/mol
Exact Mass528.32
IUPAC Nametert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C26H48N2O7Si/c1-24(2,3)33-22(31)27-14-12-13-18(21(27)30)20(29)19-15-17(35-36(10,11)26(7,8)9)16-28(19)23(32)34-25(4,5)6/h17-20,29H,12-16H2,1-11H3/t17-,18?,19+,20?/m1/s1
InChIKeyIIBPFTGXONBTSE-SOAISFHBSA-N
XLogP4.92
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.76
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopiperidine-1-carboxylate (CID 57198885) is tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopiperidine-1-carboxylate?
The InChIKey is IIBPFTGXONBTSE-SOAISFHBSA-N. The full InChI is InChI=1S/C26H48N2O7Si/c1-24(2,3)33-22(31)27-14-12-13-18(21(27)30)20(29)19-15-17(35-36(10,11)26(7,8)9)16-28(19)23(32)34-25(4,5)6/h17-20,29H,12-16H2,1-11H3/t17-,18?,19+,20?/m1/s1.
What are the key properties of tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopiperidine-1-carboxylate?
tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopiperidine-1-carboxylate has a molecular weight of 528.76 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-hydroxymethyl]-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 57198885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).